NPs Basic Information
|
Name |
muyocopronone B
|
| Molecular Formula | C25H32O7 | |
| IUPAC Name* |
[7-methyl-3-(2-methyl-6-oxocyclohexyl)-6,8-dioxoisochromen-7-yl]3-hydroxy-2,4-dimethylhexanoate
|
|
| SMILES |
CCC(C)C(O)C(C)C(=O)OC1(C)C(=O)C=C2C=C(C3C(=O)CCCC3C)OC=C2C1=O
|
|
| InChI |
InChI=1S/C25H32O7/c1-6-13(2)22(28)15(4)24(30)32-25(5)20(27)11-16-10-19(31-12-17(16)23(25)29)21-14(3)8-7-9-18(21)26/h10-15,21-22,28H,6-9H2,1-5H3/t13-,14+,15+,21-,22+,25-/m0/s1
|
|
| InChIKey |
MTESOTGNFNXCGA-NQDZBUADSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 444.52 | ALogp: | 3.2 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.488 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.917 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.525 | 20% Bioavailability (F20%): | 0.989 |
| 30% Bioavailability (F30%): | 0.222 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.715 | Plasma Protein Binding (PPB): | 79.34% |
| Volume Distribution (VD): | 0.697 | Fu: | 21.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.48 |
| CYP2C19-inhibitor: | 0.066 | CYP2C19-substrate: | 0.91 |
| CYP2C9-inhibitor: | 0.073 | CYP2C9-substrate: | 0.048 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.041 |
| CYP3A4-inhibitor: | 0.459 | CYP3A4-substrate: | 0.82 |
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ADMET: Excretion
| Clearance (CL): | 2.471 | Half-life (T1/2): | 0.387 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.804 |
| Drug-inuced Liver Injury (DILI): | 0.943 | AMES Toxicity: | 0.069 |
| Rat Oral Acute Toxicity: | 0.772 | Maximum Recommended Daily Dose: | 0.904 |
| Skin Sensitization: | 0.223 | Carcinogencity: | 0.912 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.224 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC004896 |  |
0.755 | D0I5DS |  |
0.233 | ||
| ENC002889 |  |
0.466 | D0D2TN |  |
0.223 | ||
| ENC002887 |  |
0.371 | D01CKY |  |
0.220 | ||
| ENC002888 |  |
0.371 | D0IL7L |  |
0.217 | ||
| ENC004374 |  |
0.360 | D0X2LV |  |
0.216 | ||
| ENC004373 |  |
0.346 | D0X4RS |  |
0.213 | ||
| ENC005364 |  |
0.345 | D06YFA |  |
0.213 | ||
| ENC002774 |  |
0.321 | D02IQY |  |
0.213 | ||
| ENC003489 |  |
0.321 | D06WTZ |  |
0.212 | ||
| ENC001874 |  |
0.317 | D0K7HU |  |
0.211 | ||